data_2241311 _cell_angle_alpha 74.779 _cell_angle_beta 87.653 _cell_angle_gamma 74.241 _cell_length_a 7.0285 _cell_length_b 7.8845 _cell_length_c 14.8151 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file hb7537Isup2.hkl _cod_data_source_block I _shelx_title ' Chem_mahesh_J_40_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.60 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 255.95 260.51 13.46 o 2 0 0 267.45 278.66 14.50 o 3 0 0 183.14 219.25 8.35 o 4 0 0 596.65 639.47 28.74 o 5 0 0 35.94 38.10 2.24 o 6 0 0 105.47 95.66 5.22 o 7 0 0 68.40 86.48 6.94 o 8 0 0 72.46 69.51 9.19 o -7 1 0 2.64 0.61 2.39 o -6 1 0 168.17 179.25 10.60 o -5 1 0 65.00 57.45 5.44 o -4 1 0 44.23 46.20 5.81 o -3 1 0 831.73 841.04 22.67 o -2 1 0 4.93 4.88 0.55 o -1 1 0 4292.88 4169.15 105.93 o 0 1 0 809.61 752.21 24.74 o 1 1 0 3703.51 3393.83 132.92 o 2 1 0 132.46 159.29 5.90 o 3 1 0 792.54 842.25 33.88 o 4 1 0 65.01 66.52 2.33 o 5 1 0 7.91 4.38 1.60 o 6 1 0 146.22 141.01 7.37 o 7 1 0 3.54 4.12 18.94 o -7 2 0 14.35 20.53 6.01 o -6 2 0 17.85 20.64 13.36 o -5 2 0 15.19 15.92 9.18 o -4 2 0 230.73 219.65 7.94 o -3 2 0 210.76 197.78 6.14 o -2 2 0 6.31 7.22 0.99 o -1 2 0 372.00 392.44 9.83 o 0 2 0 13606.46 12603.34 369.66 o 1 2 0 50.92 48.11 1.49 o 2 2 0 205.59 207.31 7.65 o 3 2 0 124.22 136.72 4.67 o 4 2 0 0.37 0.25 0.35 o 5 2 0 300.98 284.78 14.84 o 6 2 0 5.47 4.62 1.69 o 7 2 0 0.20 2.21 1.33 o 8 2 0 80.20 609.70 374.50 o -6 3 0 19.52 15.63 93.62 o -5 3 0 3.63 9.09 17.17 o -4 3 0 164.40 171.45 9.72 o -3 3 0 139.26 131.29 7.94 o -2 3 0 262.00 247.83 8.17 o -1 3 0 6514.66 6310.67 154.89 o 0 3 0 596.43 618.47 15.92 o 1 3 0 167.91 169.39 4.97 o 2 3 0 405.25 395.82 13.49 o 3 3 0 0.21 0.00 0.32 o 4 3 0 150.18 164.49 5.96 o 5 3 0 39.44 37.70 2.58 o 6 3 0 422.54 413.18 24.97 o 7 3 0 441.12 449.90 39.40 o 8 3 0 81.98 322.70 329.49 o -6 4 0 0.70 0.12 4.00 o -5 4 0 11.80 10.17 19.01 o -4 4 0 404.08 384.30 20.70 o -3 4 0 5.99 5.76 0.83 o -2 4 0 3.61 1.47 3.25 o -1 4 0 268.38 240.61 10.34 o 0 4 0 1795.76 1790.05 42.21 o 1 4 0 57.04 60.13 1.71 o 2 4 0 128.85 133.87 3.84 o 3 4 0 60.69 68.48 3.52 o 4 4 0 8.74 8.74 0.75 o 5 4 0 316.53 307.46 15.02 o 6 4 0 14.06 12.44 1.14 o 7 4 0 9.11 8.12 1.01 o 8 4 0 11.40 8.97 1.66 o -5 5 0 1.33 1.99 9.48 o -4 5 0 1.90 0.63 10.80 o -3 5 0 33.95 36.69 4.76 o -2 5 0 204.21 195.74 14.66 o -1 5 0 577.82 550.64 35.88 o 0 5 0 0.56 0.72 0.67 o 1 5 0 56.01 50.55 1.69 o 2 5 0 220.72 221.58 6.15 o 3 5 0 0.39 1.17 0.45 o 4 5 0 5.77 7.03 1.06 o 5 5 0 45.55 47.69 2.79 o 6 5 0 0.20 0.37 0.89 o 7 5 0 118.58 125.26 6.60 o -4 6 0 35.19 40.28 3.29 o -3 6 0 3.39 1.30 10.73 o -2 6 0 12.83 9.81 4.05 o -1 6 0 162.08 184.21 21.76 o 0 6 0 64.97 64.91 4.31 o 1 6 0 36.51 36.83 2.89 o 2 6 0 34.71 47.75 5.97 o 3 6 0 263.68 263.24 12.14 o 4 6 0 170.53 172.50 10.54 o 5 6 0 91.52 87.48 5.76 o 6 6 0 168.57 166.62 10.27 o 7 6 0 4.17 3.27 1.13 o -3 7 0 0.54 110.69 120.09 o -2 7 0 247.21 269.21 28.84 o -1 7 0 6.13 5.61 1.88 o 0 7 0 9.40 6.15 1.27 o 1 7 0 3.26 1.86 1.01 o 2 7 0 384.77 364.42 20.50 o 3 7 0 51.87 58.68 3.46 o 4 7 0 78.79 74.91 8.51 o 5 7 0 5.59 8.53 3.10 o 6 7 0 5.17 7.77 1.42 o -1 8 0 40.31 40.22 8.56 o 0 8 0 3.42 3.23 2.99 o 1 8 0 67.65 75.28 5.37 o 2 8 0 1.22 2.65 2.15 o 3 8 0 7.96 7.36 4.13 o 4 8 0 86.37 106.75 8.63 o 5 8 0 4.25 4.00 1.34 o 2 9 0 0.03 0.00 1.05 o 3 9 0 19.54 16.66 9.30 o -5 -8 1 23.22 24.35 5.39 o -4 -8 1 19.36 19.21 5.24 o -3 -8 1 23.50 18.49 5.16 o -2 -8 1 63.79 71.86 7.67 o -1 -8 1 77.05 74.95 16.67 o 0 -8 1 1.63 0.06 1.08 o 1 -8 1 0.02 2.32 3.12 o -6 -7 1 20.17 19.28 2.51 o -5 -7 1 0.18 0.07 1.40 o -4 -7 1 107.25 113.92 7.37 o -3 -7 1 97.71 92.58 6.13 o -2 -7 1 9.11 8.89 2.60 o -1 -7 1 27.06 24.72 2.73 o 0 -7 1 13.92 10.98 1.86 o 1 -7 1 121.86 117.90 7.26 o 2 -7 1 42.61 26.87 54.01 o 3 -7 1 4.16 6.77 7.67 o -7 -6 1 41.61 43.73 3.54 o -6 -6 1 0.06 0.00 0.82 o -5 -6 1 307.98 288.70 17.20 o -4 -6 1 27.50 24.17 2.27 o -3 -6 1 0.00 0.45 0.73 o -2 -6 1 75.27 73.20 4.72 o -1 -6 1 254.90 240.47 13.75 o 0 -6 1 8.78 7.70 1.78 o 1 -6 1 5.36 5.75 5.27 o 2 -6 1 13.90 14.78 15.61 o 3 -6 1 5.18 6.27 3.73 o 4 -6 1 34.83 42.67 6.02 o -7 -5 1 22.83 24.19 1.93 o -6 -5 1 0.01 0.00 0.89 o -5 -5 1 3.22 3.84 0.98 o -4 -5 1 412.61 399.58 23.50 o -3 -5 1 750.31 754.50 30.13 o -2 -5 1 0.94 0.64 0.48 o -1 -5 1 17.00 19.22 0.90 o 0 -5 1 2.91 114.21 80.71 o 1 -5 1 521.10 499.30 22.59 o 2 -5 1 52.78 52.97 8.34 o 3 -5 1 23.11 16.91 64.48 o 4 -5 1 13.69 17.43 20.66 o 5 -5 1 0.87 0.00 9.52 o -8 -4 1 3.75 3.50 1.70 o -7 -4 1 0.08 0.00 0.66 o -6 -4 1 2.93 4.10 1.12 o -5 -4 1 492.86 496.24 24.03 o -4 -4 1 46.63 53.18 3.57 o -3 -4 1 806.35 822.95 31.80 o -2 -4 1 880.03 859.45 25.63 o -1 -4 1 362.57 348.62 9.73 o 0 -4 1 310.00 277.23 7.02 o 1 -4 1 137.60 143.52 5.34 o 2 -4 1 156.01 153.94 6.91 o 3 -4 1 140.50 141.38 14.29 o 4 -4 1 18.55 14.78 26.44 o 5 -4 1 9.93 6.15 4.81 o 6 -4 1 8.63 7.44 6.88 o -8 -3 1 106.71 117.18 7.98 o -7 -3 1 19.87 20.79 3.02 o -6 -3 1 50.94 14.90 5.31 o -5 -3 1 25.78 33.92 2.50 o -4 -3 1 238.49 245.81 8.84 o -3 -3 1 1850.88 1882.17 59.41 o -2 -3 1 9.37 9.24 0.54 o -1 -3 1 14.14 13.78 0.70 o 0 -3 1 319.43 359.65 9.98 o 1 -3 1 1964.40 1861.50 66.05 o 2 -3 1 103.25 99.57 5.18 o 3 -3 1 173.88 171.64 16.78 o 4 -3 1 0.22 95.31 16.43 o 5 -3 1 1.74 2.83 4.79 o 6 -3 1 34.37 0.00 110.81 o -8 -2 1 4.92 5.31 1.92 o -7 -2 1 38.86 41.91 4.55 o -6 -2 1 209.81 218.78 13.90 o -5 -2 1 1012.34 1001.60 49.25 o -4 -2 1 127.66 154.36 6.24 o -3 -2 1 775.66 768.16 30.36 o -2 -2 1 1532.64 1421.29 70.14 o -1 -2 1 324.87 318.94 13.55 o 0 -2 1 1331.00 1276.99 33.58 o 1 -2 1 501.70 509.05 14.60 o 2 -2 1 116.06 118.43 7.35 o 3 -2 1 357.70 332.30 7.97 o 4 -2 1 0.08 0.00 2.26 o 5 -2 1 10.38 7.88 3.00 o 6 -2 1 15.89 15.14 11.74 o 7 -2 1 5.25 9.21 45.23 o -7 -1 1 0.39 0.00 2.35 o -6 -1 1 273.75 256.58 40.95 o -5 -1 1 8.56 10.71 4.20 o -4 -1 1 114.01 107.62 3.62 o -3 -1 1 2447.48 2457.27 92.60 o -2 -1 1 335.31 340.92 13.51 o -1 -1 1 87.54 88.55 5.83 o 0 -1 1 2609.50 2603.85 73.97 o 1 -1 1 7494.14 7400.73 217.00 o 2 -1 1 563.86 534.35 13.71 o 3 -1 1 4.12 1.86 1.41 o 4 -1 1 368.53 393.68 11.05 o 5 -1 1 199.98 196.81 23.43 o 6 -1 1 87.44 99.61 11.13 o 7 -1 1 83.72 68.54 32.24 o -8 0 1 0.00 122.68 117.84 o -7 0 1 0.81 47.48 93.29 o -6 0 1 140.32 136.09 13.62 o -5 0 1 264.69 271.00 9.75 o -4 0 1 311.05 314.02 27.70 o -3 0 1 264.22 252.25 10.23 o -2 0 1 44.54 46.71 2.61 o -1 0 1 3449.26 3344.49 242.88 o 0 0 1 98.03 78.45 6.42 o 1 0 1 452.37 458.52 13.23 o 2 0 1 19.66 18.53 0.64 o 3 0 1 725.44 702.40 21.15 o 4 0 1 1.94 1.70 4.79 o 5 0 1 14.30 14.23 17.73 o 6 0 1 3.77 4.73 5.49 o 7 0 1 1.76 0.00 28.75 o 8 0 1 40.80 57.93 13.65 o -7 1 1 61.63 66.57 14.53 o -6 1 1 149.89 163.20 12.78 o -5 1 1 3.46 0.58 14.70 o -4 1 1 660.18 690.47 18.70 o -3 1 1 761.42 735.00 24.04 o -2 1 1 17.53 17.28 1.15 o -1 1 1 11.76 12.78 0.48 o 0 1 1 6.10 5.59 0.41 o 1 1 1 2081.30 2163.13 70.01 o 2 1 1 887.08 1023.60 35.87 o 3 1 1 1.06 2.03 0.55 o 4 1 1 415.46 460.04 16.52 o 5 1 1 485.55 455.78 33.53 o 6 1 1 154.92 153.84 8.86 o 7 1 1 44.01 40.69 48.67 o 8 1 1 6.85 3.10 1.62 o -7 2 1 4.02 6.70 14.10 o -6 2 1 121.32 127.23 10.38 o -5 2 1 0.94 0.00 11.45 o -4 2 1 6.74 7.41 0.74 o -3 2 1 146.52 150.65 4.53 o -2 2 1 20.49 19.54 0.71 o -1 2 1 496.00 458.72 14.10 o 0 2 1 6021.81 6154.44 197.41 o 1 2 1 873.20 830.97 26.65 o 2 2 1 0.05 0.00 0.19 o 3 2 1 149.73 156.76 6.35 o 4 2 1 51.62 50.44 1.81 o 5 2 1 23.38 26.50 6.08 o 6 2 1 197.09 184.00 10.34 o 7 2 1 0.02 0.00 71.84 o 8 2 1 78.49 21.40 260.73 o -6 3 1 58.18 75.72 21.27 o -5 3 1 303.44 306.15 45.33 o -4 3 1 46.03 51.90 8.26 o -3 3 1 108.81 101.05 4.24 o -2 3 1 483.83 482.04 21.16 o -1 3 1 783.11 834.43 28.48 o 0 3 1 105.25 115.75 3.72 o 1 3 1 57.02 62.62 1.95 o 2 3 1 161.87 139.31 4.88 o 3 3 1 891.04 969.04 26.81 o 4 3 1 412.58 406.11 18.59 o 5 3 1 378.66 388.72 20.57 o 6 3 1 58.58 62.83 4.38 o 7 3 1 17.77 12.67 35.27 o 8 3 1 0.14 0.00 36.15 o -6 4 1 13.28 16.71 10.18 o -5 4 1 159.34 156.86 18.10 o -4 4 1 21.12 21.57 5.19 o -3 4 1 40.87 0.00 81.89 o -2 4 1 27.94 25.92 4.15 o -1 4 1 853.72 860.40 26.64 o 0 4 1 384.58 389.16 11.63 o 1 4 1 350.63 317.78 8.82 o 2 4 1 317.32 324.41 8.45 o 3 4 1 355.41 364.57 12.11 o 4 4 1 527.55 499.63 20.16 o 5 4 1 146.12 143.00 7.23 o 6 4 1 2.83 1.05 1.43 o 7 4 1 31.60 31.81 2.17 o 8 4 1 44.94 231.51 320.93 o -5 5 1 26.24 28.70 7.46 o -4 5 1 128.87 143.01 19.55 o -3 5 1 12.27 12.19 2.83 o -2 5 1 339.27 337.74 34.88 o -1 5 1 49.52 43.44 5.18 o 0 5 1 131.76 129.40 7.92 o 1 5 1 51.76 50.39 1.67 o 2 5 1 91.75 89.01 2.62 o 3 5 1 12.95 12.44 1.00 o 4 5 1 237.40 233.69 11.52 o 5 5 1 125.76 126.54 6.53 o 6 5 1 6.86 8.83 1.25 o 7 5 1 54.34 58.10 3.55 o -4 6 1 5.20 3.88 11.53 o -3 6 1 31.36 34.26 23.77 o -2 6 1 23.73 0.00 67.89 o -1 6 1 379.98 370.81 58.24 o 0 6 1 46.01 46.17 5.45 o 1 6 1 16.50 16.64 1.75 o 2 6 1 417.92 399.01 15.52 o 3 6 1 42.29 41.54 2.56 o 4 6 1 148.76 163.71 9.98 o 5 6 1 6.75 3.46 1.11 o 6 6 1 45.12 39.85 2.75 o 7 6 1 57.82 0.00 224.87 o -3 7 1 6.83 5.95 13.06 o -2 7 1 54.06 72.06 6.26 o -1 7 1 19.07 14.99 3.06 o 0 7 1 0.02 0.58 0.87 o 1 7 1 242.01 243.82 13.93 o 2 7 1 102.60 93.54 9.04 o 3 7 1 13.66 15.25 3.92 o 4 7 1 37.72 303.37 265.89 o 5 7 1 90.19 97.72 10.33 o 6 7 1 52.96 0.00 220.30 o -1 8 1 32.15 33.64 4.13 o 0 8 1 1.67 0.41 2.06 o 1 8 1 3.17 1.69 2.63 o 2 8 1 4.41 2.93 2.40 o 3 8 1 136.95 129.32 8.12 o 4 8 1 89.47 103.90 22.67 o 5 8 1 6.24 5.28 22.06 o 1 9 1 0.30 1.11 1.18 o 2 9 1 3.88 4.29 1.87 o 3 9 1 7.58 5.56 4.13 o -5 -8 2 0.22 0.00 1.81 o -4 -8 2 7.12 4.98 4.94 o -3 -8 2 14.27 15.47 8.93 o -2 -8 2 83.56 85.42 34.31 o -1 -8 2 15.83 14.66 3.01 o 0 -8 2 4.60 5.36 2.28 o 1 -8 2 3.12 3.02 1.43 o -6 -7 2 3.02 2.71 1.17 o -5 -7 2 12.97 10.25 2.21 o -4 -7 2 182.51 170.52 14.53 o -3 -7 2 9.66 9.86 1.21 o -2 -7 2 1.82 1.91 1.44 o -1 -7 2 49.45 46.62 6.40 o 0 -7 2 0.83 1.32 2.30 o 1 -7 2 107.65 108.52 9.02 o 2 -7 2 0.47 108.01 175.30 o -7 -6 2 64.72 75.57 5.23 o -6 -6 2 21.70 20.40 2.12 o -5 -6 2 26.18 25.48 2.45 o -4 -6 2 34.58 38.00 3.15 o -3 -6 2 372.61 375.18 22.15 o -2 -6 2 1323.76 1334.82 43.11 o -1 -6 2 41.83 38.98 3.08 o 0 -6 2 0.10 0.87 0.77 o 1 -6 2 15.03 134.72 155.23 o 2 -6 2 35.99 31.73 5.24 o 3 -6 2 1.09 2.55 7.38 o 4 -6 2 35.11 46.42 4.20 o -7 -5 2 42.78 53.58 3.97 o -6 -5 2 3.25 1.29 1.84 o -5 -5 2 153.24 160.83 9.81 o -4 -5 2 223.90 203.26 12.20 o -3 -5 2 55.45 52.89 2.39 o -2 -5 2 5.00 5.31 0.80 o -1 -5 2 9.81 9.64 0.81 o 0 -5 2 17.82 19.86 8.66 o 1 -5 2 328.96 326.15 36.52 o 2 -5 2 20.02 14.61 6.94 o 3 -5 2 14.65 11.58 7.50 o 4 -5 2 75.96 94.63 5.84 o 5 -5 2 0.11 75.70 166.00 o -8 -4 2 14.69 16.13 1.50 o -7 -4 2 90.92 91.92 4.92 o -6 -4 2 14.44 11.85 1.16 o -5 -4 2 183.49 173.06 10.44 o -4 -4 2 0.24 0.91 0.57 o -3 -4 2 6.38 5.29 0.56 o -2 -4 2 746.00 749.35 25.53 o -1 -4 2 43.80 44.54 1.34 o 0 -4 2 24.08 29.05 5.28 o 1 -4 2 15.36 354.72 116.27 o 2 -4 2 0.07 0.21 2.58 o 3 -4 2 191.44 199.49 28.88 o 4 -4 2 25.48 31.44 4.77 o 5 -4 2 0.21 112.73 164.97 o -8 -3 2 41.91 50.75 4.33 o -7 -3 2 33.49 42.10 7.00 o -6 -3 2 33.03 39.28 2.89 o -5 -3 2 269.90 274.40 13.41 o -4 -3 2 451.07 438.86 15.57 o -3 -3 2 1984.79 1985.41 67.41 o -2 -3 2 26.00 29.26 1.14 o -1 -3 2 111.35 113.18 3.78 o 0 -3 2 312.80 324.70 9.49 o 1 -3 2 190.31 165.19 8.20 o 3 -3 2 11.77 95.45 123.58 o 4 -3 2 767.95 750.21 47.48 o 5 -3 2 75.84 77.89 4.11 o 6 -3 2 8.46 99.45 171.75 o -7 -2 2 51.32 53.89 3.52 o -6 -2 2 191.80 184.56 9.75 o -5 -2 2 150.16 141.02 7.36 o -4 -2 2 10.67 12.52 0.89 o -3 -2 2 63.67 56.49 2.73 o -2 -2 2 688.92 662.21 27.93 o -1 -2 2 0.89 2.23 0.36 o 0 -2 2 2570.76 2591.04 64.93 o 1 -2 2 7.37 5.32 1.02 o 2 -2 2 48.38 36.46 3.88 o 3 -2 2 374.95 368.00 10.14 o 4 -2 2 249.46 238.27 8.77 o 5 -2 2 46.55 46.70 2.70 o 6 -2 2 30.60 37.45 3.37 o 7 -2 2 6.17 39.84 164.67 o -8 -1 2 45.57 35.27 10.77 o -7 -1 2 28.24 38.18 9.52 o -6 -1 2 8.34 14.22 6.96 o -5 -1 2 74.43 77.89 8.91 o -4 -1 2 3.84 3.60 0.46 o -3 -1 2 966.67 899.42 34.26 o -2 -1 2 779.61 679.70 41.61 o -1 -1 2 392.50 411.90 16.19 o 0 -1 2 1424.00 1550.12 39.67 o 1 -1 2 1095.04 1130.46 32.22 o 2 -1 2 16.52 15.25 0.79 o 3 -1 2 0.50 0.51 0.72 o 4 -1 2 121.31 129.34 8.15 o 5 -1 2 113.62 114.62 9.76 o 6 -1 2 0.28 0.00 3.37 o 7 -1 2 25.54 23.09 4.22 o -8 0 2 5.11 0.00 7.07 o -7 0 2 3.46 0.00 4.58 o -6 0 2 281.91 0.00 70.09 o -5 0 2 89.20 86.87 11.27 o -4 0 2 123.98 120.21 16.12 o -3 0 2 255.33 240.61 10.69 o -2 0 2 8.37 7.64 0.60 o -1 0 2 7.84 9.29 0.50 o 0 0 2 501.40 626.52 21.40 o 1 0 2 1342.80 1467.76 37.46 o 2 0 2 2640.04 2768.77 78.74 o 3 0 2 2061.49 2190.76 60.76 o 4 0 2 14.35 17.02 0.95 o 5 0 2 102.28 0.00 136.12 o 6 0 2 65.45 60.13 23.46 o 7 0 2 83.44 0.00 139.88 o -7 1 2 3.51 5.64 8.76 o -6 1 2 7.85 14.90 14.55 o -5 1 2 23.28 0.00 57.87 o -4 1 2 499.65 502.95 15.58 o -3 1 2 340.15 318.56 19.65 o -2 1 2 399.42 374.00 15.98 o -1 1 2 206.90 199.88 7.40 o 0 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